CID 56843834

88938-56-1

Structural Information

Molecular Formula
C22H28N6O8S
SMILES
CCC(=O)OCCN(CCOC(=O)CC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=NC=C(S2)[N+](=O)[O-])OC
InChI
InChI=1S/C22H28N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)
InChIKey
FRCAJBYHCIPLTD-UHFFFAOYSA-N
Compound name
2-[5-acetamido-2-methoxy-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-N-(2-propanoyloxyethyl)anilino]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.16895 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.17623 219.8
[M+Na]+ 559.15817 223.9
[M+NH4]+ 554.20277 220.6
[M+K]+ 575.13211 224.6
[M-H]- 535.16167 221.9
[M+Na-2H]- 557.14362 221.7
[M]+ 536.16840 220.4
[M]- 536.16950 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.